N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine

C54H45N — CID 134194378

IUPACN-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine
SMILESC/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc(-c4ccccccccc4)cc3)c(C3=CC=CCC3)c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H45N/c1-3-19-40(4-2)42-32-34-47(35-33-42)55(54-38-46-24-15-16-25-49(46)51-26-17-18-27-52(51)54)48-36-37-50(53(39-48)44-22-13-10-14-23-44)45-30-28-43(29-31-45)41-20-11-8-6-5-7-9-12-21-41/h3-13,15-22,24-39H,14,23H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,11-8+,12-9+,19-3-,20-11+,21-12-,40-4+,41-20+,41-21+
InChIKeyLVDCHKOEPISPBO-HGAVKQTESA-N
MW707.96 g/mol
LogP15.63
Rot. Bonds8

About N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine

N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine (PubChem CID 134194378) has the molecular formula C54H45N and a molecular weight of 707.96 g/mol. Its IUPAC name is N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine
PubChem CID134194378
Molecular FormulaC54H45N
Molecular Weight707.96 g/mol
Exact Mass707.36
IUPAC NameN-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine
SMILESC/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc(-c4ccccccccc4)cc3)c(C3=CC=CCC3)c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C54H45N/c1-3-19-40(4-2)42-32-34-47(35-33-42)55(54-38-46-24-15-16-25-49(46)51-26-17-18-27-52(51)54)48-36-37-50(53(39-48)44-22-13-10-14-23-44)45-30-28-43(29-31-45)41-20-11-8-6-5-7-9-12-21-41/h3-13,15-22,24-39H,14,23H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,11-8+,12-9+,19-3-,20-11+,21-12-,40-4+,41-20+,41-21+
InChIKeyLVDCHKOEPISPBO-HGAVKQTESA-N
XLogP15.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-phenylphenyl]-1,2-dihydrophenanthren-9-amine
CID 134194377
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
N-(4-phenylphenyl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 121477390
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N-(4-naphthalen-2-ylphenyl)-N-[3-phenyl-4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 121477659
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
N-(2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167235034
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine?
The IUPAC name of N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine (CID 134194378) is N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine.
What is the SMILES notation for N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine?
The canonical SMILES for N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine is C/C=C\C(=C/C)c1ccc(N(c2ccc(-c3ccc(-c4ccccccccc4)cc3)c(C3=CC=CCC3)c2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine?
The InChIKey is LVDCHKOEPISPBO-HGAVKQTESA-N. The full InChI is InChI=1S/C54H45N/c1-3-19-40(4-2)42-32-34-47(35-33-42)55(54-38-46-24-15-16-25-49(46)51-26-17-18-27-52(51)54)48-36-37-50(53(39-48)44-22-13-10-14-23-44)45-30-28-43(29-31-45)41-20-11-8-6-5-7-9-12-21-41/h3-13,15-22,24-39H,14,23H2,1-2H3/b6-5-,7-5-,8-6-,9-7+,11-8+,12-9+,19-3-,20-11+,21-12-,40-4+,41-20+,41-21+.
What are the key properties of N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine?
N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine has a molecular weight of 707.96 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclodecapentaenyl)phenyl]-3-cyclohexa-1,3-dien-1-ylphenyl]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 134194378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).